PC-Compounds ::= { { id { id cid 71752960 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 31, 32, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 40, 40, 40, 41, 42, 42, 42, 43, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 51, 52, 52, 53, 53, 54, 55, 55, 55, 56, 57, 57, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 62, 63, 63, 63, 64, 64, 64, 65, 65 }, aid2 { 25, 41, 23, 82, 33, 46, 33, 39, 51, 41, 44, 59, 44, 64, 124, 65, 125, 66, 126, 67, 127, 66, 67, 20, 27, 31, 22, 29, 35, 43, 54, 101, 49, 50, 55, 20, 22, 24, 26, 21, 68, 25, 28, 30, 23, 69, 25, 33, 27, 70, 71, 72, 29, 34, 73, 74, 36, 75, 76, 37, 32, 77, 32, 78, 79, 80, 38, 81, 83, 84, 85, 86, 87, 88, 39, 89, 39, 40, 42, 43, 44, 45, 47, 90, 91, 48, 92, 93, 94, 95, 96, 97, 49, 52, 98, 50, 53, 99, 100, 102, 103, 104, 105, 106, 56, 107, 54, 57, 58, 56, 108, 109, 60, 61, 110, 62, 111, 112, 113, 114, 63, 115, 116, 62, 117, 118, 119, 120, 121, 65, 66, 122, 67, 123 }, order { single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 20, top 22, bottom 24, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 15, top 21, bottom 19, below 68, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 20, top 25, bottom 28, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 16, top 23, bottom 19, below 69, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 22, bottom 25, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 1, top 21, bottom 23, below 72, parity clockwise, type tetrahedral }, tetrahedral { center 40, above 38, top 42, bottom 43, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 47, above 42, top 49, bottom 52, below 98, parity clockwise, type tetrahedral }, tetrahedral { center 64, above 9, top 65, bottom 66, below 122, parity any, type tetrahedral }, tetrahedral { center 65, above 10, top 64, bottom 67, below 123, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127 }, conformers { { x { { 127498, 10, -4 }, { 140173, 10, -4 }, { 147604, 10, -4 }, { 145526, 10, -4 }, { 141198, 10, -4 }, { 14037, 10, -3 }, { 12318, 10, -3 }, { 110419, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 103234, 10, -4 }, { 134029, 10, -4 }, { 105306, 10, -4 }, { 124323, 10, -4 }, { 118631, 10, -4 }, { 112377, 10, -4 }, { 115265, 10, -4 }, { 127774, 10, -4 }, { 130662, 10, -4 }, { 11478, 10, -3 }, { 124408, 10, -4 }, { 121997, 10, -4 }, { 100345, 10, -4 }, { 118355, 10, -4 }, { 13114, 10, -3 }, { 109011, 10, -4 }, { 96979, 10, -4 }, { 99868, 10, -4 }, { 138094, 10, -4 }, { 119109, 10, -4 }, { 143539, 10, -4 }, { 111664, 10, -4 }, { 137395, 10, -4 }, { 125363, 10, -4 }, { 134506, 10, -4 }, { 122273, 10, -4 }, { 130588, 10, -4 }, { 131784, 10, -4 }, { 113363, 10, -4 }, { 117733, 10, -4 }, { 123897, 10, -4 }, { 155036, 10, -4 }, { 136324, 10, -4 }, { 110273, 10, -4 }, { 133233, 10, -4 }, { 114813, 10, -4 }, { 150979, 10, -4 }, { 143616, 10, -4 }, { 100332, 10, -4 }, { 97268, 10, -4 }, { 132246, 10, -4 }, { 141632, 10, -4 }, { 93516, 10, -4 }, { 87176, 10, -4 }, { 134664, 10, -4 }, { 149236, 10, -4 }, { 83373, 10, -4 }, { 80182, 10, -4 }, { 147414, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 10975, 10, -3 }, { 136088, 10, -4 }, { 120543, 10, -4 }, { 112368, 10, -4 }, { 130473, 10, -4 }, { 98013, 10, -4 }, { 94521, 10, -4 }, { 122172, 10, -4 }, { 12383, 10, -3 }, { 110927, 10, -4 }, { 93162, 10, -4 }, { 91505, 10, -4 }, { 95719, 10, -4 }, { 113044, 10, -4 }, { 144322, 10, -4 }, { 145455, 10, -4 }, { 149436, 10, -4 }, { 141623, 10, -4 }, { 107057, 10, -4 }, { 107515, 10, -4 }, { 116272, 10, -4 }, { 143459, 10, -4 }, { 132108, 10, -4 }, { 137848, 10, -4 }, { 11929, 10, -3 }, { 119749, 10, -4 }, { 128505, 10, -4 }, { 150887, 10, -4 }, { 159643, 10, -4 }, { 159185, 10, -4 }, { 143124, 10, -4 }, { 139425, 10, -4 }, { 134522, 10, -4 }, { 101313, 10, -4 }, { 114488, 10, -4 }, { 108748, 10, -4 }, { 14969, 10, -3 }, { 157044, 10, -4 }, { 152268, 10, -4 }, { 149524, 10, -4 }, { 135443, 10, -4 }, { 127613, 10, -4 }, { 95495, 10, -4 }, { 85334, 10, -4 }, { 134988, 10, -4 }, { 140855, 10, -4 }, { 134339, 10, -4 }, { 152383, 10, -4 }, { 155043, 10, -4 }, { 79239, 10, -4 }, { 74124, 10, -4 }, { 15351, 10, -3 }, { 146284, 10, -4 }, { 141317, 10, -4 }, { 3672, 10, -3 }, { 1732, 10, -3 }, { 3672, 10, -3 }, { 1732, 10, -3 }, { 5404, 10, -3 }, { 0, 10, 0 } }, y { { 2155, 10, -3 }, { 41096, 10, -4 }, { 34405, 10, -4 }, { 24624, 10, -4 }, { 85999, 10, -4 }, { 996, 10, -3 }, { 72725, 10, -4 }, { 74293, 10, -4 }, { 83064, 10, -4 }, { 58064, 10, -4 }, { 73064, 10, -4 }, { 68064, 10, -4 }, { 58064, 10, -4 }, { 83064, 10, -4 }, { 43836, 10, -4 }, { 53842, 10, -4 }, { 8874, 10, -3 }, { 116073, 10, -4 }, { 48839, 10, -4 }, { 41893, 10, -4 }, { 33004, 10, -4 }, { 46896, 10, -4 }, { 38006, 10, -4 }, { 59196, 10, -4 }, { 3106, 10, -3 }, { 64675, 10, -4 }, { 52726, 10, -4 }, { 23493, 10, -4 }, { 62732, 10, -4 }, { 26057, 10, -4 }, { 3689, 10, -3 }, { 28, 10, -1 }, { 31315, 10, -4 }, { 73565, 10, -4 }, { 56932, 10, -4 }, { 16062, 10, -4 }, { 69678, 10, -4 }, { 80511, 10, -4 }, { 78568, 10, -4 }, { 90022, 10, -4 }, { 12039, 10, -4 }, { 93112, 10, -4 }, { 94562, 10, -4 }, { 81112, 10, -4 }, { 4608, 10, -4 }, { 27714, 10, -4 }, { 102022, 10, -4 }, { 104072, 10, -4 }, { 111533, 10, -4 }, { 112982, 10, -4 }, { 8392, 10, -3 }, { 108888, 10, -4 }, { 104047, 10, -4 }, { 9459, 10, -3 }, { 122201, 10, -4 }, { 118706, 10, -4 }, { 111842, 10, -4 }, { 92272, 10, -4 }, { 73327, 10, -4 }, { 1252, 10, -2 }, { 109758, 10, -4 }, { 99908, 10, -4 }, { 135033, 10, -4 }, { 73064, 10, -4 }, { 68064, 10, -4 }, { 68064, 10, -4 }, { 73064, 10, -4 }, { 49977, 10, -4 }, { 45129, 10, -4 }, { 61482, 10, -4 }, { 64907, 10, -4 }, { 29771, 10, -4 }, { 58471, 10, -4 }, { 50601, 10, -4 }, { 18607, 10, -4 }, { 26404, 10, -4 }, { 20161, 10, -4 }, { 41776, 10, -4 }, { 3398, 10, -3 }, { 23393, 10, -4 }, { 74854, 10, -4 }, { 45704, 10, -4 }, { 51036, 10, -4 }, { 58848, 10, -4 }, { 62829, 10, -4 }, { 2021, 10, -3 }, { 11454, 10, -4 }, { 11913, 10, -4 }, { 68389, 10, -4 }, { 8692, 10, -3 }, { 91823, 10, -4 }, { 8756, 10, -4 }, { 0, 10, 0 }, { 459, 10, -4 }, { 23106, 10, -4 }, { 23565, 10, -4 }, { 32322, 10, -4 }, { 96923, 10, -4 }, { 111857, 10, -4 }, { 117597, 10, -4 }, { 83996, 10, -4 }, { 119174, 10, -4 }, { 114272, 10, -4 }, { 77856, 10, -4 }, { 82631, 10, -4 }, { 89985, 10, -4 }, { 107008, 10, -4 }, { 127513, 10, -4 }, { 126322, 10, -4 }, { 117717, 10, -4 }, { 86352, 10, -4 }, { 67136, 10, -4 }, { 73651, 10, -4 }, { 79518, 10, -4 }, { 119858, 10, -4 }, { 127371, 10, -4 }, { 114378, 10, -4 }, { 9859, 10, -3 }, { 136163, 10, -4 }, { 141129, 10, -4 }, { 133903, 10, -4 }, { 76164, 10, -4 }, { 64964, 10, -4 }, { 86164, 10, -4 }, { 54964, 10, -4 }, { 69964, 10, -4 }, { 71164, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy }, aid1 { 17, 17, 19, 20, 21, 22, 23, 25, 26, 26, 29, 34, 37, 38, 40, 43, 47, 48, 53, 53, 54, 57, 58, 61, 64, 65 }, aid2 { 43, 54, 24, 68, 28, 69, 2, 1, 29, 34, 37, 38, 39, 39, 44, 48, 98, 53, 54, 57, 58, 61, 62, 62, 9, 10 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 182, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 17 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 13 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07FBC00000000000000000000000000000162C580003060 C102000016005881F400001E00100800000F7CE19E0632CEF3C99600A80324F24C028288202122 200899217E6C980F36FEC4F59B86702867F019DBE807FBD9F39FA8000202000A00005080060408 14A000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,3-dihydroxybutanedioic acid;methyl (1R,9R,10S,11S,12R,19R)-11-acetoxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methoxyc arbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen -12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.01 6,19]nonadeca-2,4,6,13-tetraene-10-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1R,9R,10S,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R) -16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3 (11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacycl o[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylic acid methyl ester;2,3-dihydroxybutanedioic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,3-dihydroxybutanedioic acid;methyl (1R,9R,10S,11S,12R,19R)-11-acetylox y-12-ethyl-4-[(12S,14R)-16-ethyl-12-methoxycarbonyl-1,10-diazate tracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-penta en-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9< /SUP>.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxyl ate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,3-dihydroxybutanedioic acid;methyl (1R,9R,10S,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methox ycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-penta en-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7. 016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,3-bis(oxidanyl)butanedioic acid;methyl (1R,9R,10S,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methox ycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-penta en-12-yl]-5-methoxy-8-methyl-10-oxidanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7 .016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1R,9R,10S,11S,12R,19R)-11-acetoxy-4-[(12S,14R)-12-carbome thoxy-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15- pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10. 6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylic acid methyl ester;tartaric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C45H54N4O8.C4H6O6/c1-8-27-19-28-22-44(40(51)55-6, 36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)4 7(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56 -7;5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;1 -2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39-,42+,43+,44-,45-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UUHYRRXICWUZHW-BUSJYKRZSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "928.41060260" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C49H60N4O14" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "929.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78 CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O )O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C (=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)C C)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 249, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "928.41060260" } }, count { heavy-atom 67, atom-chiral 10, atom-chiral-def 8, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }